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Summary Geometry Related PDB entries

Y0T

Summary

Name:	N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
Formula:	C20 H19 N O8 S2
Formal charge:	0
Formula weight:	465.497 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]ethyl]-3,4-bis(oxidanyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1
InChI	InChI	1.06	InChI=1S/C20H19NO8S2/c22-17-7-5-15(11-19(17)24)30(26,27)14-3-1-13(2-4-14)9-10-21-31(28,29)16-6-8-18(23)20(25)12-16/h1-8,11-12,21-25H,9-10H2
InChIKey	InChI	1.06	OBMHHGDFJPTOQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)NCCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
SMILES	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)NCCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O

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